DEVELOPMENT AND APPLICATION OF ADVANCED MOLECULAR DYNAMICS ALGORITHMS AND ANALY

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We are requesting a total of 4,135,000 SUs on a range of TeraGrid machines to support three distinct projects: 1) Prediction of the Human Adenovirus Protease Activation Pathway via the use of Nudged Elastic Band Molecular Dynamics Simulations. 2) Development of Novel Approaches for Analysis of Large Scale MD Simulations. 3) Simulations of the Catalytic Binding Module of Cellobiohydrolase-I using a combination of the AMBER FF99SB and GLYCAM06 force fields.